4-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]oxy]cyclohexan-1-ol

C26H28F3N3O3 — CID 166889603

IUPAC4-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]oxy]cyclohexan-1-ol
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(OC3CCC(O)CC3)c3c(c2n1)CCO3
InChIInChI=1S/C26H28F3N3O3/c1-13(17-4-3-5-18(22(17)27)25(28)29)30-26-20-12-21(35-16-8-6-15(33)7-9-16)24-19(10-11-34-24)23(20)31-14(2)32-26/h3-5,12-13,15-16,25,33H,6-11H2,1-2H3,(H,30,31,32)/t13-,15?,16?/m1/s1
InChIKeyNNRHLZCENSRBQW-IUDNXUCKSA-N
MW487.52 g/mol
LogP5.81
Rot. Bonds6

About 4-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]oxy]cyclohexan-1-ol

4-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]oxy]cyclohexan-1-ol (PubChem CID 166889603) has the molecular formula C26H28F3N3O3 and a molecular weight of 487.52 g/mol. Its IUPAC name is 4-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]oxy]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]oxy]cyclohexan-1-ol
PubChem CID166889603
Molecular FormulaC26H28F3N3O3
Molecular Weight487.52 g/mol
Exact Mass487.21
IUPAC Name4-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]oxy]cyclohexan-1-ol
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(OC3CCC(O)CC3)c3c(c2n1)CCO3
InChIInChI=1S/C26H28F3N3O3/c1-13(17-4-3-5-18(22(17)27)25(28)29)30-26-20-12-21(35-16-8-6-15(33)7-9-16)24-19(10-11-34-24)23(20)31-14(2)32-26/h3-5,12-13,15-16,25,33H,6-11H2,1-2H3,(H,30,31,32)/t13-,15?,16?/m1/s1
InChIKeyNNRHLZCENSRBQW-IUDNXUCKSA-N
XLogP5.81
TPSA76.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.52
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]oxy]cyclohexan-1-ol with MolForge

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Related Compounds

4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]cyclohexan-1-ol
CID 163322192
cyclopropyl-[3-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]oxy]azetidin-1-yl]methanone
CID 162383573
1-[3-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7,8-dihydrofuro[3,2-h]quinazolin-6-yl]oxy]azetidin-1-yl]ethanone
CID 162383571
2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[[2-methyl-6-(oxolan-3-yloxy)-8,9-dihydrofuro[2,3-h]quinazolin-4-yl]amino]ethyl]phenyl]ethanol
CID 175376906
6-(3-aminoazetidin-1-yl)-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-4-amine
CID 175376919
4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]piperidin-4-ol
CID 166889909
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2,10-dimethyl-6-[(3R)-oxolan-3-yl]oxy-8,9-dihydropyrimido[4,5-f][1,4]benzoxazin-4-amine
CID 162383597
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-8,9-dihydrofuro[2,3-h]quinazolin-4-amine
CID 166889791
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-[(3S)-oxolan-3-yl]oxyfuro[2,3-h]quinazolin-4-amine
CID 166889763
4-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]cyclohex-3-en-1-ol
CID 166889420
[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]-4-hydroxycyclohexyl]-morpholin-4-ylmethanone
CID 166889617
1-[(2R,4S)-4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]-4-hydroxy-2-methylpiperidin-1-yl]-2-fluoroethanone
CID 166889588

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]oxy]cyclohexan-1-ol?
The IUPAC name of 4-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]oxy]cyclohexan-1-ol (CID 166889603) is 4-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]oxy]cyclohexan-1-ol.
What is the SMILES notation for 4-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]oxy]cyclohexan-1-ol?
The canonical SMILES for 4-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]oxy]cyclohexan-1-ol is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(OC3CCC(O)CC3)c3c(c2n1)CCO3.
What is the InChIKey of 4-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]oxy]cyclohexan-1-ol?
The InChIKey is NNRHLZCENSRBQW-IUDNXUCKSA-N. The full InChI is InChI=1S/C26H28F3N3O3/c1-13(17-4-3-5-18(22(17)27)25(28)29)30-26-20-12-21(35-16-8-6-15(33)7-9-16)24-19(10-11-34-24)23(20)31-14(2)32-26/h3-5,12-13,15-16,25,33H,6-11H2,1-2H3,(H,30,31,32)/t13-,15?,16?/m1/s1.
What are the key properties of 4-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]oxy]cyclohexan-1-ol?
4-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]oxy]cyclohexan-1-ol has a molecular weight of 487.52 g/mol, XLogP of 5.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]oxy]cyclohexan-1-ol is sourced from PubChem (CID 166889603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).